5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C51H53ClN8O6 — CID 166692575

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166692575) has the molecular formula C51H53ClN8O6 and a molecular weight of 909.49 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166692575
• Molecular Formula: C51H53ClN8O6
• Molecular Weight: 909.49 g/mol
• Exact Mass: 908.38
• IUPAC Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)C(=O)N(C)CC(=O)N3CCNC[C@@H]2CCC(=O)N2)c1C
• InChI: InChI=1S/C51H53ClN8O6/c1-31-40(35-10-13-45-43(19-35)51(64)59(3)28-50(63)60(45)17-16-54-26-38-11-14-48(61)57-38)6-4-7-41(31)42-8-5-9-46(32(42)2)66-30-37-21-47(65-29-34-18-33(22-53)23-55-24-34)36(20-44(37)52)25-56-27-39-12-15-49(62)58-39/h4-10,13,18-21,23-24,38-39,54,56H,11-12,14-17,25-30H2,1-3H3,(H,57,61)(H,58,62)/t38-,39-/m0/s1
• InChIKey: QZDASLZIVHZZTO-YDAXCOIMSA-N
• XLogP: 6.37
• TPSA: 178.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 166692575) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H]3CCC(=O)N3)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)C(=O)N(C)CC(=O)N3CCNC[C@@H]2CCC(=O)N2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is QZDASLZIVHZZTO-YDAXCOIMSA-N. The full InChI is InChI=1S/C51H53ClN8O6/c1-31-40(35-10-13-45-43(19-35)51(64)59(3)28-50(63)60(45)17-16-54-26-38-11-14-48(61)57-38)6-4-7-41(31)42-8-5-9-46(32(42)2)66-30-37-21-47(65-29-34-18-33(22-53)23-55-24-34)36(20-44(37)52)25-56-27-39-12-15-49(62)58-39/h4-10,13,18-21,23-24,38-39,54,56H,11-12,14-17,25-30H2,1-3H3,(H,57,61)(H,58,62)/t38-,39-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 909.49 g/mol, XLogP of 6.37, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-methyl-2,5-dioxo-1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-1,4-benzodiazepin-7-yl]phenyl]phenoxy]methyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166692575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).